def test_composition_energies_yaml_roundtrip(composition_energies, tmpdir):
expected_text = """Cl1:
energy: 12.0
source: f
H1:
energy: 0.0
source: a
H4O2:
energy: -4.0
source: c
O1:
energy: 1.0
source: b
O2Cl1:
energy: 3.0
source: e
O2Cl2:
energy: 6.0
source: d
"""
assert_yaml_roundtrip(composition_energies,
tmpdir,
expected_text,
compare_dict=False,
compare_items=False)
def test_yaml_roundtrip(unitcell, tmpdir):
expected_text = """system: MgAl2O4
vbm: -1.5053
cbm: 5.1
ele_dielectric_const:
- - 1.0
- 2.0
- 3.0
- - 4.0
- 5.0
- 6.0
- - 7.0
- 8.0
- 9.0
ion_dielectric_const:
- - 10.0
- 20.0
- 30.0
- - 40.0
- 50.0
- 60.0
- - 70.0
- 80.0
- 90.0
"""
assert_yaml_roundtrip(unitcell, tmpdir, expected_text)
def test_energy_yaml2(defect_energy_info2, tmpdir):
expected_text = """name: hole polaron
charge: 1
formation_energy: 0.0
atom_io:
energy_corrections:
no correction: 0.0
is_shallow: """
assert_yaml_roundtrip(defect_energy_info2, tmpdir, expected_text)
def test_std_energies(standard_energies, tmpdir):
expected_text = """Mg: 1.0
O: 2.0
"""
assert_yaml_roundtrip(standard_energies,
tmpdir,
expected_text,
compare_dict=False,
compare_items=False)
def test_relative_energies_yaml(relative_energies, tmpdir):
expected_text = """MgAlO2: -1.0
MgO2: -3.0
"""
assert_yaml_roundtrip(relative_energies,
tmpdir,
expected_text,
compare_dict=False,
compare_items=False)
def test_energy_yaml(defect_energy_info, tmpdir):
expected_text = """name: Va_O1
charge: 1
formation_energy: 1.0
atom_io:
O: -1
energy_corrections:
1st order: 1.0
alignment: 2.0
is_shallow: False"""
assert_yaml_roundtrip(defect_energy_info, tmpdir, expected_text)
def test_target_vertices(target_vertices, tmpdir):
print(tmpdir)
tmpdir.chdir()
expected_text = """target: MgO2
A:
chem_pot:
Al: -1.0
Mg: 0.0
O: -4.5
competing_phases:
- Mg
impurity_phases:
- MgAlO2
B:
chem_pot:
Al: -1.0
Mg: -9.0
O: 0.0
competing_phases:
- O
impurity_phases:
- MgAlO2
"""
assert_yaml_roundtrip(target_vertices, tmpdir, expected_text)